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return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calculated Ionization Energy for for CH3OH (Methyl alcohol)

2009091E

PBEPBE/6-311+G(3df,2p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -115.2414537     -115.6268155     0.3853619     0.0000000 115.6268155
cm-1   9882.7     10822.6     -939.9      
eV -3135.879 1.225 -3134.654 -3146.366 1.342 -3145.024 10.486 -0.117 10.370 0.000 3146.366
A scaling factor of 0.9918 was used for the vibrational zero-point energy (VZPE).